Publications (34)
Converged GW quasiparticle energies for transition metal oxide perovskites
Zeynep Ergonenc, Bongjae Kim, Peitao Liu +2
Assessing the performance of self-consistent hybrid functional for band gap calculation in oxide semiconductors
Jiangang He, Cesare Franchini
Dimensionality-strain phase diagram of strontium iridates
Bongjae Kim, Peitao Liu, Cesare Franchini
The driving force for charge ordering in rare earth nickelates
Basudeb Mandal, Sagar Sarkar, Shishir Kumar Pandey +4
Hardness of T-carbon: Density functional theory calculations
Xing-Qiu Chen, Haiyang Niu, Cesare Franchini +2
Anisotropic Magnetic Couplings and Structure-Driven Canted to Collinear Transitions in Spin-orbit Coupled Sr2IrO4
Peitao Liu, Sergii Khmelevskyi, Bongjae Kim +6
Combined first-principles and model Hamiltonian study of the perovskite series RMnO3 (R = La, Pr, Nd, Sm, Eu and Gd)
Roman KováÄik, Sowmya Sathyanarayana Murthy, Carmen E. Quiroga +2
Screened hybrid functional applied to 3d^0-->3d^8 transition-metal perovskites LaMO3 (M=Sc-Cu): influence of the exchange mixing parameter on the structural, electronic and magnetic properties
Jangang He, Cesare Franchini
Competing magnetic interactions in spin-1/2 square lattice: hidden order in Sr$_2$VO$_4$
Bongjae Kim, Sergii Khmelevskyi, Peter Mohn +1
A direct view at excess electrons in TiO$_2$ rutile and anatase
Martin Setvin, Cesare Franchini, Xianfeng Hao +6
Lifshitz transition driven by spin fluctuations and spin-orbit renormalization in NaOsO$_3$
Bongjae Kim, Peitao Liu, Zeynep Ergönenc +3
Electron and hole doping in the relativistic Mott insulator Sr$_2$IrO$_4$: a first-principles study using band unfolding technique
Peitao Liu, Michele Reticcioli, Bongjae Kim +5
The random phase approximation applied to ice
Markus Macher, JiÅà KlimeÅ¡, Cesare Franchini +1
Coexistence of trapped and free excess electrons in SrTiO3
Xianfeng Hao, Zhiming Wang, Michael Schmid +2
Rock-salt SnS and SnSe: Native Topological Crystalline Insulators
Yan Sun, Zhicheng Zhong, Tomonori Shirakawa +5
Magnetic properties of bilayer Sr$_3$Ir$_2$O$_7$: role of epitaxial strain and oxygen vacancies
Bongjae Kim, Peitao Liu, Cesare Franchini
Anisotropy of magnetic interactions and symmetry of the order parameter in unconventional superconductor Sr$_{2}$RuO$_{4}$
Bongjae Kim, Sergii Khmelevskyi, I. I. Mazin +2
Strain-induced tuning of the electronic Coulomb interaction in 3d transition metal oxide perovskites
Bongjae Kim, Peitao Liu, Jan M. Tomczak +1
Relativistic $GW$+BSE study of the optical properties of Ruddlesden-Popper iridates
Peitao Liu, Bongjae Kim, Xing-Qiu Chen +3
Dirac semimetal and topological phase transitions in A3Bi (A=Na, K, Rb)
Zhijun Wang, Yan Sun, Xingqiu Chen +5
Ab-initio prediction of the high-pressure phase diagram of BaBiO3
Andriy Smolyanyuk, Lilia Boeri, Cesare Franchini
Room temperature dynamic correlation between methylammonium molecules in lead-iodine based perovskites: An ab-initio molecular dynamics perspective
Jonathan Lahnsteiner, Georg Kresse, Abhinav Kumar +3
Role of Polar Phonons in the Photo Excited State of Metal Halide Perovskites
Menno Bokdam, Tobias Sander, Alessandro Stroppa +4
Stabilizing Single Ni adatoms on a Two-dimensional Porous Titania Overlayer at the SrTiO$_3$(110) Surface
Zhiming Wang, Xianfeng Hao, Stefan Gerhold +7
Strain driven onset of non-trivial topological insulating states in Zintl Sr$_2X$ compounds ($X$=Pb, Sn)
Yan Sun, Xing-Qiu Chen, Dianzhong Li +4
Formation and dynamics of small polarons on the rutile TiO$_2$(110) surface
Michele Reticcioli, Martin Setvin, Michael Schmid +2
Weyl Ferroelectric Semimetal
Ronghan Li, Yuanfeng Xu, Jianggang He +7
Vacancy clusters at domain boundaries and band bending at the SrTiO$_3$(110) surface
Zhiming Wang, Xianfeng Hao, Stefan Gerhold +3
Structural determination and electronic properties of 4d perovskite SrPdO3
Jiangang He, Cesare Franchini
$\textit{Ab-initio}$ study of $\textit{A}BiO_3$ ($A$=Ba, Sr, Ca) under high pressure
Andriy Smolyanyuk, Cesare Franchini, Lilia Boeri
Anisotropic two-dimensional electron gas at SrTiO3(110) protected by its native overlayer
Zhiming Wang, Zhicheng Zhong, Xianfeng Hao +8
Charge Trapping at the Step Edges of TiO2 Anatase (101)
Martin Setvin, Xianfeng Hao, Benjamin Daniel +7
Water Adsorption at the Tetrahedral Titania Surface Layer of SrTiO$_3$(110)-(4$\times$1)
Zhiming Wang, Xianfeng Hao, Stefan Gerhold +6
Tuning the vertical location of helical surface states in topological insulator heterostructures via dual-proximity effects
Guangfen Wu, Hua Chen, Yan Sun +6